4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H10ClF2N5O — CID 118594609

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H10ClF2N5O/c1-7-4-10(22)21-13(18-12(19-21)11(15)16)20(7)6-8-2-3-9(14)17-5-8/h2-5,11H,6H2,1H3
InChIKeyPODUQGGDDDVZRS-UHFFFAOYSA-N
MW325.71 g/mol
LogP2.23
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594609) has the molecular formula C13H10ClF2N5O and a molecular weight of 325.71 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594609
Molecular FormulaC13H10ClF2N5O
Molecular Weight325.71 g/mol
Exact Mass325.05
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C13H10ClF2N5O/c1-7-4-10(22)21-13(18-12(19-21)11(15)16)20(7)6-8-2-3-9(14)17-5-8/h2-5,11H,6H2,1H3
InChIKeyPODUQGGDDDVZRS-UHFFFAOYSA-N
XLogP2.23
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594609) is 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(C(F)F)nc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PODUQGGDDDVZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N5O/c1-7-4-10(22)21-13(18-12(19-21)11(15)16)20(7)6-8-2-3-9(14)17-5-8/h2-5,11H,6H2,1H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 325.71 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).